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4-methyl-N-(5-methyl-3-

E3L016335
Internal ID: BDB016335
Activity data available Local docking-ready structure
Dock with Q92793
Structure
/e3_file/ligand_db/generated/BDB016335/BDB016335.sdf
Basic Properties
Compound ID
E3L016335
Internal ID
BDB016335
Molecular formula
C17H18N4O2
Molecular weight
310.357000
Exact mass
310.142976
XLogP
2.7849
TPSA
83.1200
HBA / HBD
4 / 3
Rotatable bonds
2
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 826.00000000 nM
1 activity record(s) imported
InChIKey
NGQZYUFXSRCSFJ-UHFFFAOYSA-N
SMILES
Cc1cncc(NC(=O)c2cccc3c2NC(C)CC(=O)N3)c1
Aliases
BDBM349413 (preferred) 4-methyl-N-(5-methyl-3- (source_name) BDBM349413 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q92793 CREBBP;CBP
CREB-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM349413 medium
; target=CREB-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM349413 Open - 10.7270/Q2GM89FR
PubChem CID121277961 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cncc(NC(=O)c2cccc3c2NC(C)CC(=O)N3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB016335/BDB016335.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB016335/BDB016335.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB016335/BDB016335.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB016335/BDB016335.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB016335/BDB016335.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
CREB-binding protein
Q92793
E3 ligase component 		BindingDB:BDBM349413 IC50 826 nM Moderate DOI: 10.7270/Q2GM89FR 1